MMsINC Database Search


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MMsINC code: MMs01744530

Type: Tautomer
Formula: C₁₈H₁₃N₃S

SMILES:

s1cccc1-c1nc([nH]c1-c1ccccc1)-c1ccncc1

InChI:

InChI=1/C18H13N3S/c1-2-5-13(6-3-1)16-17(15-7-4-12-22-15)21-18(20-16)14-8-10-19-11-9-14/h1-12H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6291 kcal/mol

Physical Properties
Molecular Weight: 303.389 g/mol	logS: -5.82953	SlogP: 4.8672	Reactive groups: 0

Topological Properties
Globularity: 0.033861	Sterimol/B1: 2.82228	Sterimol/B2: 2.86667	Sterimol/B3: 3.47804
Sterimol/B4: 9.01166	Sterimol/L: 14.2781

Surface and Volume Properties
Accessible surface: 538.138	Positive charged surface: 318.64	Negative charged surface: 219.498	Volume: 290.375
Hydrophobic surface: 495.716	Hydrophilic surface: 42.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01744529
IBS-ZINC00520181